2-[1,5-di(butan-2-yl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate

C16H31N3O2 — CID 66735654

IUPAC2-[1,5-di(butan-2-yl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCC1NCN(C(C)CC)CN1C(C)CC
InChIInChI=1S/C16H31N3O2/c1-6-13(4)18-11-17-15(9-10-21-16(20)8-3)19(12-18)14(5)7-2/h8,13-15,17H,3,6-7,9-12H2,1-2,4-5H3
InChIKeyZXMDSRZVEIALEK-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.15
Rot. Bonds8

About 2-[1,5-di(butan-2-yl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate

2-[1,5-di(butan-2-yl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate (PubChem CID 66735654) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-[1,5-di(butan-2-yl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[1,5-di(butan-2-yl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate
PubChem CID66735654
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name2-[1,5-di(butan-2-yl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCC1NCN(C(C)CC)CN1C(C)CC
InChIInChI=1S/C16H31N3O2/c1-6-13(4)18-11-17-15(9-10-21-16(20)8-3)19(12-18)14(5)7-2/h8,13-15,17H,3,6-7,9-12H2,1-2,4-5H3
InChIKeyZXMDSRZVEIALEK-UHFFFAOYSA-N
XLogP2.15
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1,5-di(propan-2-yl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate
CID 66735576
2-(2-ethylcyclopropyl)ethyl prop-2-enoate
CID 59721630
2-[1-(3,5-dimethylcyclohexyl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate
CID 66735379
2-[3,5-di(propan-2-yl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate
CID 66735577
4-methylhexyl prop-2-enoate
CID 58980362
3-(butan-2-ylamino)propyl prop-2-enoate
CID 54483162
(1,5-dipentyl-1,3,5-triazinan-2-yl)methyl prop-2-enoate
CID 66735578
4-(dimethylamino)pentyl prop-2-enoate
CID 159489055
2-(4-ethyl-4-prop-2-enoyloxyhexan-3-yl)oxyethyl prop-2-enoate
CID 150676668
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
propan-2-yl prop-2-enoate;propyl prop-2-enoate
CID 19001097
2-(2-aminopropoxy)ethyl prop-2-enoate
CID 54040503

Frequently Asked Questions

What is the IUPAC name of 2-[1,5-di(butan-2-yl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate?
The IUPAC name of 2-[1,5-di(butan-2-yl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate (CID 66735654) is 2-[1,5-di(butan-2-yl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[1,5-di(butan-2-yl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate?
The canonical SMILES for 2-[1,5-di(butan-2-yl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate is C=CC(=O)OCCC1NCN(C(C)CC)CN1C(C)CC.
What is the InChIKey of 2-[1,5-di(butan-2-yl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate?
The InChIKey is ZXMDSRZVEIALEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-6-13(4)18-11-17-15(9-10-21-16(20)8-3)19(12-18)14(5)7-2/h8,13-15,17H,3,6-7,9-12H2,1-2,4-5H3.
What are the key properties of 2-[1,5-di(butan-2-yl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate?
2-[1,5-di(butan-2-yl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate has a molecular weight of 297.44 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,5-di(butan-2-yl)-1,3,5-triazinan-2-yl]ethyl prop-2-enoate is sourced from PubChem (CID 66735654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).